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J Am Soc Mass Spectrom. 2002 May;13(5):485-92.

Experimental and theoretical studies of diatomic gold halides.

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  • 1Department of Chemistry, University of Auckland, New Zealand.


The diatomic gold halides AuX are studied by means of Fourier-transform ion cyclotron resonance mass spectroscopy and ab initio theory at a quasi-relativistic CCSD(T) level of theory. A thermokinetic approach is used to determine the bond-dissociation energies of neutral AuCl, AuBr, and AuI as well as cationic AuI+, i.e., D(0)(Au-Cl) = 66 +/- 3 kcal/mol, D(0)(Au-Br) = 50 +/- 5 kcal/mol, as well as the brackets 52 kcal/mol < D(0)(Au-I) < 64 kcal/mol and 54 kcal/mol < D(0)(Au+-I) < 66 kcal/mol at 0 K. These values allow an evaluation of previous experimental and theoretical data concerning diatomic gold halides.

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